ethyl 2-{[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-7-yl]oxy}acetate

• ChemBase编号: 188327
• 分子式: C19H19NO5S
• 平均质量: 373.42286
• 单一同位素质量: 373.09839371
• SMILES: c1(c2nc(cs2)C)c(=O)c2c(oc1)cc(c(c2)CC)OCC(=O)OCC
• Canonical SMILES: CCOC(=O)COc1cc2occ(c(=O)c2cc1CC)c1scc(n1)C
• InChI: InChI=1S/C19H19NO5S/c1-4-12-6-13-16(7-15(12)25-9-17(21)23-5-2)24-8-14(18(13)22)19-20-11(3)10-26-19/h6-8,10H,4-5,9H2,1-3H3
• InChIKey: WPOLQKXYWKCCED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-7-yl]oxy}acetate
• IUPAC传统名: ethyl 2-{[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxy}acetate

登记号

• PubChem SID: 164244237
• PubChem CID: 1780949

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2862797
• LogD (pH = 7.4): 3.2862804
• Log P: 3.2862804
• 摩尔折射率: 96.725 cm^3
• 极化性: 37.286926 Å^3
• 极化表面积: 74.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds